|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Pair Correlations in Metal Nanocrystals
||Alberto Flor, Paolo Scardi
|On-Site Speaker (Planned)
Molecular dynamics simulations based on EAM potentials provide a realistic description of the atomic disorder in metal nanocrystals. The radial pair distribution function (RPDF) is the most traditional and straightforward source of global information, but deeper insights can be obtained by analyzing atom pair distances separately for each coordination shell. This decomposition of the RPDF gives information on nanocrystal size, shape and disorder in terms of atom pair correlations, which underlie simulation/modelling of most spectroscopy signals, like those produced by X-ray scattering and absorption. Information can be further separated in pair correlations along different crystallographic directions, to single out the anisotropic nature of lattice disorder.
In this work we show trends of atomic pair distribution variances for nanocrystals of different shape and size, and how this information can be used in the analysis of experimental XRD patterns, for a data modelling supported by molecular dynamics.
||Planned: Supplemental Proceedings volume